heptyl acetate

C9H18O2 — CID 8159

IUPACheptyl acetate
SMILESCCCCCCCOC(C)=O
InChIInChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
InChIKeyZCZSIDMEHXZRLG-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.52
Rot. Bonds6

About heptyl acetate

heptyl acetate (PubChem CID 8159) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is heptyl acetate.

Molecular Properties

Compound Nameheptyl acetate
PubChem CID8159
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Nameheptyl acetate
SMILESCCCCCCCOC(C)=O
InChIInChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
InChIKeyZCZSIDMEHXZRLG-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptyl acetate?
The IUPAC name of heptyl acetate (CID 8159) is heptyl acetate.
What is the SMILES notation for heptyl acetate?
The canonical SMILES for heptyl acetate is CCCCCCCOC(C)=O.
What is the InChIKey of heptyl acetate?
The InChIKey is ZCZSIDMEHXZRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3.
What are the key properties of heptyl acetate?
heptyl acetate has a molecular weight of 158.24 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl acetate is sourced from PubChem (CID 8159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).